Materials Data on FeOF by Materials Project

Dataset · Mon Aug 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1293518· OSTI ID:1293518

FeOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Fe–O bond lengths are 1.99 Å. Both Fe–F bond lengths are 2.19 Å. In the second Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.90 Å) and one longer (1.93 Å) Fe–O bond length. There are two shorter (2.05 Å) and two longer (2.07 Å) Fe–F bond lengths. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.89 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.11 Å) and one longer (2.30 Å) Fe–F bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO2F4 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Fe–O bond lengths are 1.99 Å. Both Fe–F bond lengths are 2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1293518
• Report Number(s): mp-763436
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Fe-O
FeOF
crystal structure